git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4774 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2010-09-10 22:52:55 +00:00
parent 3b4a8b5395
commit 0a8ca11287
7 changed files with 338 additions and 68 deletions
--- a/src/fix_read_restart.cpp
+++ b/src/fix_read_restart.cpp
@ -0,0 +1,126 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "stdlib.h"
+#include "fix_read_restart.h"
+#include "atom.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  nextra = atoi(arg[3]);
+  int nfix = atoi(arg[4]);
+
+  // perform initial allocation of atom-based array
+  // register with Atom class
+
+  count = NULL;
+  extra = NULL;
+  grow_arrays(atom->nmax);
+  atom->add_callback(0);
+
+  // extra = copy of atom->extra
+
+  double **atom_extra = atom->extra;
+  int nlocal = atom->nlocal;
+  int i,j,m;
+
+  for (i = 0; i < nlocal; i++) {
+    m = 0;
+    for (j = 0; j < nfix; j++) m += static_cast<int> (atom_extra[i][m]);
+    count[i] = m;
+    for (j = 0; j < m; j++) extra[i][j] = atom_extra[i][j];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixReadRestart::~FixReadRestart()
+{
+  // unregister callback to this fix from Atom class
+ 
+  atom->delete_callback(id,0);
+
+  // delete locally stored arrays
+
+  memory->sfree(count);
+  memory->destroy_2d_double_array(extra);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixReadRestart::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double FixReadRestart::memory_usage()
+{
+  double bytes = atom->nmax*nextra * sizeof(double);
+  bytes += atom->nmax * sizeof(int);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixReadRestart::grow_arrays(int nmax)
+{
+  count =
+    (int *) memory->srealloc(count,nmax*sizeof(int),"read_restart:count");
+  extra =
+    memory->grow_2d_double_array(extra,nmax,nextra,"read_restart:extra");
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixReadRestart::copy_arrays(int i, int j)
+{
+  count[j] = count[i];
+  for (int m = 0; m < count[i]; m++) extra[j][m] = extra[i][m];
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixReadRestart::pack_exchange(int i, double *buf)
+{
+  buf[0] = count[i];
+  for (int m = 0; m < count[i]; m++) buf[m+1] = extra[i][m];
+  return count[i]+1;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixReadRestart::unpack_exchange(int nlocal, double *buf)
+{
+  count[nlocal] = static_cast<int> (buf[0]);
+  for (int m = 0; m < count[nlocal]; m++) extra[nlocal][m] = buf[m+1];
+  return count[nlocal]+1;
+}